Abstract
The hydrogen bonding of 1:1 complexes formed between formamide and glycine molecule has been completely investigated in the present study using density functional theory (DFT) method at varied basis set levels from 6-31G to 6-31 1++G(2d,2p). Twelve reasonable geometries on the potential energy hypersurface of formamide and glycine system are considered with the global minimum, 10 of which have a cyclic double-hydrogen-bonded structure and the other two have a one-hydrogen-bonded structure. The optimized geometric parameters and interaction energies for various isomers at different levels are estimated. The infrared spectrum frequencies, IR intensities and the vibrational frequency shifts are reported.
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